(4E)-3-methyl-3-prop-2-enylocta-4,7-dien-2-one

C12H18O — CID 20501704

IUPAC(4E)-3-methyl-3-prop-2-enylocta-4,7-dien-2-one
SMILESC=CC/C=C/C(C)(CC=C)C(C)=O
InChIInChI=1S/C12H18O/c1-5-7-8-10-12(4,9-6-2)11(3)13/h5-6,8,10H,1-2,7,9H2,3-4H3/b10-8+
InChIKeyIIKUPZJEHFMLNK-CSKARUKUSA-N
MW178.27 g/mol
LogP3.29
Rot. Bonds6

About (4E)-3-methyl-3-prop-2-enylocta-4,7-dien-2-one

(4E)-3-methyl-3-prop-2-enylocta-4,7-dien-2-one (PubChem CID 20501704) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (4E)-3-methyl-3-prop-2-enylocta-4,7-dien-2-one.

Molecular Properties

Compound Name(4E)-3-methyl-3-prop-2-enylocta-4,7-dien-2-one
PubChem CID20501704
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(4E)-3-methyl-3-prop-2-enylocta-4,7-dien-2-one
SMILESC=CC/C=C/C(C)(CC=C)C(C)=O
InChIInChI=1S/C12H18O/c1-5-7-8-10-12(4,9-6-2)11(3)13/h5-6,8,10H,1-2,7,9H2,3-4H3/b10-8+
InChIKeyIIKUPZJEHFMLNK-CSKARUKUSA-N
XLogP3.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-3-methyl-3-prop-2-enylocta-4,7-dien-2-one?
The IUPAC name of (4E)-3-methyl-3-prop-2-enylocta-4,7-dien-2-one (CID 20501704) is (4E)-3-methyl-3-prop-2-enylocta-4,7-dien-2-one.
What is the SMILES notation for (4E)-3-methyl-3-prop-2-enylocta-4,7-dien-2-one?
The canonical SMILES for (4E)-3-methyl-3-prop-2-enylocta-4,7-dien-2-one is C=CC/C=C/C(C)(CC=C)C(C)=O.
What is the InChIKey of (4E)-3-methyl-3-prop-2-enylocta-4,7-dien-2-one?
The InChIKey is IIKUPZJEHFMLNK-CSKARUKUSA-N. The full InChI is InChI=1S/C12H18O/c1-5-7-8-10-12(4,9-6-2)11(3)13/h5-6,8,10H,1-2,7,9H2,3-4H3/b10-8+.
What are the key properties of (4E)-3-methyl-3-prop-2-enylocta-4,7-dien-2-one?
(4E)-3-methyl-3-prop-2-enylocta-4,7-dien-2-one has a molecular weight of 178.27 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-methyl-3-prop-2-enylocta-4,7-dien-2-one is sourced from PubChem (CID 20501704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).